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[热点] 【博士招生】太原理工大学2026化工博士 N1ce_try 2026-02-26 刚刚
[Gaussian] [已完结]【求助】一计算就出现这个，求各位老师帮助    ( 1 2 ) (10/1366) 骑士——老爷 2015-02-28 2015-03-09 15:16:16 by 带头大哥777
[Gaussian] [已完结]求gaussin和gaussview Linux安装包    ( 1 2 ) (12/2799) 丁小凡 2015-03-05 2015-03-09 14:52:59 by 小范范1989
[Gaussian] [已完结]genecp和gen是一样的么？    ( 1 2 ) (11/3870) kxhanna 2012-10-19 2015-03-09 13:37:36 by ZqCSky
[Gaussian] [已完结]求助！！！DME溶剂的溶剂半径和静态、动态介电常数！！！ (0/1433) 453534764 2015-03-09 2015-03-09 11:09:06 by 453534764
[Gaussian] [已完结][关贴]优化三重态分子构型发生断键变化 (2/371) hongsemenghuan 2015-03-08 2015-03-08 09:41:07 by hongsemenghuan
[Gaussian] 服务器装系统 (1/396) sand1314 2015-03-07 2015-03-07 18:28:45 by hakuna
[Gaussian] [已完结]formchk出错求助 (1/2426) 则九 2015-03-06 2015-03-07 09:59:01 by 小范范1989
[Gaussian] 靠分子间作用力挤在一起的多个分子的拉曼光谱    ( 1 2 ) (10/1636) tiechong 2015-03-03 2015-03-06 22:33:24 by yongleli
[Gaussian] 最近在算一个反应的过渡态，结果一直I9999错误，有谁能帮看看，谢谢了。 (4/2616) swdday 2015-03-02 2015-03-06 21:44:53 by 小范范1989
[Gaussian] [已完结][关贴]CASSCF给出的轨道能量为何是0？ (0/514) ylzhao 2015-03-06 2015-03-06 16:38:27 by ylzhao
[Gaussian] [已完结]高斯计算l906死怎么回事？ (3/1984) molx79 2015-03-05 2015-03-06 00:35:12 by youyno
[Gaussian] [已完结]平均场近似 (2/761) zhangwc5020 2011-05-25 2015-03-06 00:07:41 by smutao
[Gaussian] [已完结]用gauss咋样计算激发态的轨道，与算基态轨道有什么区别？ (3/1233) 122ybb 2015-03-04 2015-03-05 08:33:53 by 枪下游魂
[Gaussian] [已完结]求一个GaussView 5 for linux    ( 1 2 ) (14/2305) xjrf1314 2012-07-22 2015-03-05 07:16:26 by 丁小凡
[Gaussian] [已完结]关于重组能的计算问题 (5/2316) 牛小牛 2013-01-02 2015-03-03 12:30:47 by 顾悠然
[Gaussian] [已完结]gauss 计算的垂直电离能与最高占据态的关系    ( 1 2 ) (10/2083) 春华秋实2020 2015-02-26 2015-03-03 10:13:10 by 卡开发发
[Gaussian] [已完结]请大侠帮忙找一下out文件中两种构象的能量，谢谢 (1/318) lienard 2015-03-02 2015-03-02 22:43:43 by qchem
[Gaussian] [已完结]高斯软件升级更新 (1/716) 孙1986 2015-02-25 2015-03-02 22:36:42 by qchem
[Gaussian] [已完结]离域pi轨道体系中前线分子轨道的计算 (0/254) mengsk 2015-03-02 2015-03-02 08:59:06 by mengsk
[Gaussian] [已完结]hardness硬度计算 (3/1801) 313588908 2011-12-09 2015-03-01 20:31:51 by 踢球者01
[Gaussian] [已完结]求助高斯09 LINIUX版， (3/727) 心向阳 2015-02-04 2015-03-01 09:11:08 by 心向阳
[Gaussian] 计算溶剂化能用SMD模型时的关键词 (0/391) 313588908 2015-02-28 2015-02-28 15:35:15 by 313588908
[Gaussian] TD计算的问题 (5/680) 绍敏郡主 2015-02-27 2015-02-28 08:15:48 by 阿Q~~
[Gaussian] [已完结]CH4与NO2反应的微观机理及动力学性质的理论研究 (1/551) ztl19780124 2015-01-05 2015-02-27 17:57:33 by lxp15
[Gaussian] [已完结]求助：利用G09中的CASSCF计算离子基态的问题 (6/1090) suosuosky 2013-01-14 2015-02-27 16:27:50 by dreamyeye
[Gaussian] [已完结]苯酚自由基进行几何优化，直接形成碳氧双键怎么办？    ( 1 2 ) (10/1494) lj900911 2015-02-21 2015-02-26 23:14:45 by virtualzx
[Gaussian] [已完结]求个g09d01版安装子目录tests内的例子文件 (0/306) nilll 2015-02-22 2015-02-22 15:01:49 by nilll
[Gaussian] 【求助】为什么使用readisotopes时老是出现2070错误？    ( 1 2 ) (12/2308) 20928140 2010-10-10 2015-02-18 09:54:09 by 奇丽恩典
[Gaussian] [已完结]请教虫虫们：我分配了50G的内存，gaussian报错…… (3/963) 一棵草12 2015-02-16 2015-02-17 21:37:26 by qchem
[Gaussian] [已完结][关贴]反应势能图里面的 stationary point 是怎么得到的？用高斯软件QST2方法可以计算吗？ (0/1311) Hey-Jude 2015-02-16 2015-02-16 14:34:59 by Hey-Jude
[Gaussian] [已完结]新手求助...关于几何优化 (7/794) riverskycity 2015-02-14 2015-02-16 12:54:07 by lsj3009
[Gaussian] [已完结]急求急求解决一个问题，非常感谢大家 (1/413) 雾溪之魅 2015-02-11 2015-02-13 09:33:21 by gauss98
[Gaussian] 计算双分子吸附，Virial ratio是否需要考虑 (30/1118) brothers 2015-01-13 2015-02-12 14:59:11 by ltmear
[Gaussian] [已完结]急急急！什么三原子体系的过渡态是直线型的，产物是弯曲（bending）或者环状？ (2/363) jingfuqiang 2015-02-10 2015-02-12 10:37:25 by jingfuqiang
[Gaussian] [已完结]计算频率时的hessian在out里输出吗？ (2/311) domilar 2015-02-12 2015-02-12 10:22:53 by domilar
[Gaussian] [已完结]小基组6-311gd 可以正常把分子优化出来，可是用6-31+G(d,p)一直是出现错误，求助 (3/1217) 吴强hunter 2015-02-07 2015-02-11 06:49:27 by zhangmt
[Gaussian] [已完结]请问如何分析过渡态在NBO优化后分子轨道断裂与成键的关系 (3/834) 水下的游离 2015-01-30 2015-02-11 01:51:38 by 水下的游离
[Gaussian] [已完结][关贴]求助GAUSSIAN 09 LINUX版 32位 (0/292) 心向阳 2015-02-10 2015-02-10 20:35:05 by 心向阳
[Gaussian] [已完结]关于MC-QCISD的求助 (1/538) liangshash 2011-07-06 2015-02-09 19:03:59 by hxzyl
[Gaussian] [已完结]IRC (4/1084) lmingshu 2012-12-18 2015-02-08 22:00:49 by bittersmile
[Gaussian] [已完结]新手求助 (2/485) 踏雪无痕123 2015-02-04 2015-02-08 09:06:41 by 小范范1989
[Gaussian] [已完结]orbital dependent correlation 准确定义是什么？ (0/186) 雪狼乖乖 2015-02-07 2015-02-07 10:36:33 by 雪狼乖乖
[Gaussian] 【求助】我根据网上例子做练习，为什么结果出错 (4/510) 骑士——老爷 2015-02-05 2015-02-06 09:23:31 by 骑士——老爷
[Gaussian] [已完结][关贴]寻找过渡态却总是直接获得了产物结构怎么办? (5/714) hongsemenghuan 2015-02-04 2015-02-06 07:54:17 by hongsemenghuan
[Gaussian] 【求助】gaussian03 error2070    ( 1 2 ) (10/5458) xiaoyingw 2011-03-16 2015-02-06 05:45:38 by 带头大哥777
[Gaussian] [已完结]关于苯环上小分子丢失计算问题 (2/431) monica璐 2015-02-04 2015-02-05 17:30:55 by monica璐
[Gaussian] 高斯计算中的TZVP是什么基矢？ (0/1404) 小范范1989 2015-02-05 2015-02-05 11:15:26 by 小范范1989
[Gaussian] [已完结]HOMO LUMO电子云分布情况能否量化？ (5/1398) 法官liu 2015-02-01 2015-02-04 21:40:15 by zhou2009
[Gaussian] 我运行几个简单例子为什么发生错误 (2/338) 带头大哥777 2015-02-04 2015-02-04 15:03:42 by 小范范1989
[Gaussian] [已完结][关贴]C-H解离能（DBE)计算求助 (0/600) dong5391 2015-02-02 2015-02-02 22:27:11 by dong5391
[Gaussian] 【求助】GaussView 3.0 (14/3352) cqu007 2010-12-10 2015-02-02 17:08:02 by cqu007
[Gaussian] [已完结]求助一个关于势能面扫描的问题 (5/1223) chu5263821 2015-02-01 2015-02-02 15:30:20 by chu5263821
[Gaussian] [已完结]高斯虚频和收敛问题请教 (2/593) dong5391 2015-02-01 2015-02-02 10:58:56 by 小范范1989
[Gaussian] [已完结]帮忙分析一下这个分子的HOMO轨道中的电子分布情况！ (0/378) linyanglin 2015-02-02 2015-02-02 10:49:29 by linyanglin
[Gaussian] [已完结]Gaussion和chemoffice连接输入的问题 (1/1254) 549536348 2011-09-22 2015-02-02 08:25:59 by bobhy
[Gaussian] [已完结][关贴]GAUSSIAN 能计算在常温下是固体的有机物的C-H键的解离能吗 (2/624) dong5391 2015-02-01 2015-02-02 00:37:59 by 飞行鸟
[Gaussian] l103 (0/661) liushoukun 2015-02-01 2015-02-01 22:09:23 by liushoukun
[Gaussian] [已完结]团簇模型问题 (2/734) lastzealot 2015-02-01 2015-02-01 14:51:29 by lastzealot
[Gaussian] 从安装包里怎么查看GAUSSIAN的版本信息 (4/2234) cavediger 2015-01-29 2015-01-31 22:17:01 by cavediger
[Gaussian] [已完结]高斯计算出了化合物的基态轨道图和吸收光谱，有些数据不会在out文件里面找 (8/1251) zyxr 2015-01-29 2015-01-31 19:45:51 by zyxr
[Gaussian] [已完结]计算晶体结构的化学位移 (0/291) zrcrong 2015-01-31 2015-01-31 06:42:08 by zrcrong
[Gaussian] 急急急！请问大家，有人做过三原子分子bending过渡态的吗？ (0/228) jingfuqiang 2015-01-30 2015-01-30 14:56:28 by jingfuqiang
[Gaussian] [已完结]怎么设置使高斯计算生成的文件是chk或fchk？如何画homo lumo图？ (4/3075) 丁小凡 2015-01-26 2015-01-30 08:42:34 by 小范范1989
[Gaussian] [已完结]帮我计算一下，这个gjf文件，急着用，计算机最近坏了 (6/1008) zy54382 2015-01-27 2015-01-30 08:07:31 by gauss98
[Gaussian] 【求助】用Gaussian进行结构优化 (19/4043) nww346 2010-11-17 2015-01-29 19:23:01 by yaobo2046
[Gaussian] [已完结]模拟荧光光谱出错，求助！~~~~~    ( 1 2 ) (14/1917) 262413748 2014-07-07 2015-01-29 14:31:48 by ziyourufeng
[Gaussian] [已完结]急求gaussian03安装包 (7/2287) 丁小凡 2015-01-21 2015-01-28 09:12:10 by 丁小凡
[Gaussian] [已完结]gauss算基态和激发态有什么区别 (1/1507) 122ybb 2015-01-26 2015-01-28 08:53:23 by 计算化学新人
[Gaussian] 高斯中的PBE0泛函 (33/8529) oyezzy 2014-04-28 2015-01-28 06:59:54 by xwnail2003
[Gaussian] [已完结]关于二级微扰稳定化能的问题 (4/1024) lishiyi0626 2015-01-21 2015-01-27 23:02:37 by wbf3ng
[Gaussian] [已完结][关贴]怎么使用高斯计算C-H键的解离能时与实验值差了几十KJ/mol (1/1036) dong5391 2015-01-27 2015-01-27 23:01:42 by wbf3ng
[Gaussian] [已完结]有关CAM-DFT方法 (3/627) 清风凌云007 2015-01-27 2015-01-27 22:27:44 by 小范范1989
[Gaussian] [已完结]反应的可能性和反应速率问题 (5/2000) nnipp 2011-09-04 2015-01-27 20:38:40 by 对马拉二胡
[Gaussian] [已完结]高斯不收敛L502的解决 (6/7126) 唐玉婷22 2015-01-23 2015-01-27 14:33:17 by jianghuaiyu
[Gaussian] 激发态的跃迁密度（TD）和电荷差异密度(CDD)    ( 1 2 ) (15/3404) 吴强hunter 2014-02-04 2015-01-27 10:25:06 by wuwuai
[Gaussian] [已完结][关贴]GAUSSIAN平台搭建预算 (1/650) a94259425 2015-01-24 2015-01-27 08:14:11 by qchem
[Gaussian] [已完结]计算出错啊——怀疑是系统问题，不知道有谁遇到过这种情况没有    ( 1 2 ) (10/1252) 大哏林 2015-01-24 2015-01-27 08:06:24 by qchem
[Gaussian] [已完结]输入文件提交不了是什么原因 (2/365) 156128305 2015-01-26 2015-01-27 08:03:19 by qchem
[Gaussian] 【求助】高斯运行问题 (14/3107) 阳光向上666 2011-02-28 2015-01-27 07:50:10 by qyyos
[Gaussian] [已完结][关贴]遇到收敛问题，有什么好办法？ (6/1212) gongxd325 2015-01-20 2015-01-25 20:53:53 by gongxd325
[Gaussian] [已完结]高斯电场方向 (1/869) zml2009 2011-05-18 2015-01-25 18:44:39 by heroqqws
[Gaussian] Challenges for Density Functional Theory--CR (33/1807) shengxiang 2012-02-20 2015-01-24 19:48:48 by 星河
[Gaussian] 优化s1和t1的讨论    ( 1 2 ) (13/4461) 小范范1989 2014-09-14 2015-01-24 13:16:51 by 小范范1989
[Gaussian] 【分享】使用cubegen程序做分子的total electronic densities (评阅+2) (8/2254) miaoskypop 2010-08-13 2015-01-24 12:57:56 by 54snail
[Gaussian] [已完结]采用PBE方法计算 如何输入？ (4/2445) daniell251 2012-09-04 2015-01-24 08:16:39 by 小范范1989
[Gaussian] [已完结]消虚频 (5/640) qu279818322 2015-01-22 2015-01-24 01:51:18 by brothers
[Gaussian] Λ-doublet population 什么意思？ (1/302) 欧阳飞鹰 2015-01-20 2015-01-23 10:11:10 by 欧阳飞鹰
[Gaussian] [已完结]高斯计算无法收敛？ (6/1488) 千羽千化 2015-01-21 2015-01-23 09:02:10 by 枪下游魂
[Gaussian] [已完结][关贴]计算三元环中心的NICS如何设定虚原子坐标 (0/837) liwenliang 2015-01-23 2015-01-23 08:50:12 by liwenliang
[Gaussian] [已完结][关贴]Boltzmann-averaged Uv-vis spectrum (0/363) guanghali 2015-01-22 2015-01-22 11:33:11 by guanghali
[Gaussian] [已完结]如何将晶体数据导入gview，只显示一个分子结构，而不是晶胞图。 (7/2312) 丁小凡 2015-01-20 2015-01-22 10:02:10 by 丁小凡
[Gaussian] [已完结]金属形式氧化态与NBO电荷的关系 (0/442) huilovezhe 2015-01-21 2015-01-21 23:08:09 by huilovezhe
[Gaussian] [已完结]关于使用geom=allcheck出的问题 (7/5411) skysky112211 2013-03-26 2015-01-21 13:29:59 by plxu
[Gaussian] [已完结]是否可以用diamond创建一个结构的CIF文件？需要导入到gview中 (0/491) 丁小凡 2015-01-21 2015-01-21 10:49:54 by 丁小凡
[Gaussian] MS中如何用高斯作图？？？ (0/761) nana5281 2015-01-21 2015-01-21 09:38:54 by nana5281
[Gaussian] [已完结]过渡态收敛不了，高斯菜鸟求指教。。。。不胜感激 (3/1086) monica璐 2015-01-07 2015-01-21 09:27:55 by yangxing0827
[Gaussian] [已完结]关于画分子轨道HOMO以及LOMO的画法    ( 1 2 ) (14/4116) 游牧的 2013-03-22 2015-01-21 08:02:02 by nana5281
[Gaussian] [已完结]想写篇会议论文，请问2015年都有哪些关于量子化学和计算模拟的会议？ (1/300) luckyyjjun 2014-11-13 2015-01-21 07:19:54 by vallen
[Gaussian] [已完结]为什么光谱图右键保存的数据和results里面vibrations里看到的不一样 (6/1272) cczjkd 2015-01-11 2015-01-20 19:55:21 by cczjkd
[Gaussian] [已完结]Exploring Chemistry with Electronic Structure Methos Second Edition中的练习 (0/227) 阿克飞顿 2015-01-20 2015-01-20 17:17:51 by 阿克飞顿
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